-ISIS-  08091621332D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    0.0542   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -2.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -2.2917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    2.1958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16  4  2  0  0  0  0
 17  6  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
  5  6  1  0  0  0  0
 15 13  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
>  <ID> (BBL000447)
BBL000447

>  <Rotatable_Bonds> (BBL000447)
3

>  <logP> (BBL000447)
2.81

>  <PSA> (BBL000447)
92.67

>  <H_Donors> (BBL000447)
1

>  <H_Acceptors> (BBL000447)
1

>  <Number_of_rings> (BBL000447)
3

>  <NAME> (BBL000447)
3-[2-(thiophen-2-yl)ethyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

>  <Mol_Weight> (BBL000447)
288.39

>  <Mol_Formula> (BBL000447)
C14H12N2OS2

>  <Smiles> (BBL000447)
S=c1[nH]c2ccccc2c(=O)n1CCc1cccs1

>  <Alternative_identifier> (BBL000447)
MFCD10547908

$$$$